3-[3-(1-adamantylsulfamoyl)-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid

C40H39N5O5S2 — CID 71565683

About 3-[3-(1-adamantylsulfamoyl)-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid

3-[3-(1-adamantylsulfamoyl)-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid (PubChem CID 71565683) has the molecular formula C40H39N5O5S2 and a molecular weight of 733.92 g/mol. Its IUPAC name is 3-[3-(1-adamantylsulfamoyl)-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-(1-adamantylsulfamoyl)-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid
• PubChem CID: 71565683
• Molecular Formula: C40H39N5O5S2
• Molecular Weight: 733.92 g/mol
• Exact Mass: 733.24
• IUPAC Name: 3-[3-(1-adamantylsulfamoyl)-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid
• SMILES: Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cccc1S(=O)(=O)NC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C40H39N5O5S2/c1-23-28(7-5-11-34(23)52(49,50)44-40-19-24-16-25(20-40)18-26(17-24)21-40)29-12-13-35(42-36(29)38(47)48)45-15-14-27-6-4-8-30(31(27)22-45)37(46)43-39-41-32-9-2-3-10-33(32)51-39/h2-13,24-26,44H,14-22H2,1H3,(H,47,48)(H,41,43,46)
• InChIKey: MTWRLVIXIWGLKW-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 141.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.92
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-adamantylsulfamoyl)-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?

The IUPAC name of 3-[3-(1-adamantylsulfamoyl)-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid (CID 71565683) is 3-[3-(1-adamantylsulfamoyl)-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 3-[3-(1-adamantylsulfamoyl)-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 3-[3-(1-adamantylsulfamoyl)-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cccc1S(=O)(=O)NC12CC3CC(CC(C3)C1)C2.

What is the InChIKey of 3-[3-(1-adamantylsulfamoyl)-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?

The InChIKey is MTWRLVIXIWGLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N5O5S2/c1-23-28(7-5-11-34(23)52(49,50)44-40-19-24-16-25(20-40)18-26(17-24)21-40)29-12-13-35(42-36(29)38(47)48)45-15-14-27-6-4-8-30(31(27)22-45)37(46)43-39-41-32-9-2-3-10-33(32)51-39/h2-13,24-26,44H,14-22H2,1H3,(H,47,48)(H,41,43,46).

What are the key properties of 3-[3-(1-adamantylsulfamoyl)-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?

3-[3-(1-adamantylsulfamoyl)-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid has a molecular weight of 733.92 g/mol, XLogP of 7.43, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(1-adamantylsulfamoyl)-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 71565683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).